[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclopropanecarboxylate;hydrochloride

C18H23ClN2O2 — CID 171345385

IUPAC[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclopropanecarboxylate;hydrochloride
SMILESCc1cccc([C@H](C)c2cn(COC(=O)C3CC3)cn2)c1C.Cl
InChIInChI=1S/C18H22N2O2.ClH/c1-12-5-4-6-16(13(12)2)14(3)17-9-20(10-19-17)11-22-18(21)15-7-8-15;/h4-6,9-10,14-15H,7-8,11H2,1-3H3;1H/t14-;/m0./s1
InChIKeyDRANAKKLZMNJFD-UQKRIMTDSA-N
MW334.85 g/mol
LogP3.98
Rot. Bonds5

About [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclopropanecarboxylate;hydrochloride

[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclopropanecarboxylate;hydrochloride (PubChem CID 171345385) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclopropanecarboxylate;hydrochloride.

Molecular Properties

Compound Name[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclopropanecarboxylate;hydrochloride
PubChem CID171345385
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclopropanecarboxylate;hydrochloride
SMILESCc1cccc([C@H](C)c2cn(COC(=O)C3CC3)cn2)c1C.Cl
InChIInChI=1S/C18H22N2O2.ClH/c1-12-5-4-6-16(13(12)2)14(3)17-9-20(10-19-17)11-22-18(21)15-7-8-15;/h4-6,9-10,14-15H,7-8,11H2,1-3H3;1H/t14-;/m0./s1
InChIKeyDRANAKKLZMNJFD-UQKRIMTDSA-N
XLogP3.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclopropanecarboxylate;hydrochloride?
The IUPAC name of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclopropanecarboxylate;hydrochloride (CID 171345385) is [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclopropanecarboxylate;hydrochloride.
What is the SMILES notation for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclopropanecarboxylate;hydrochloride?
The canonical SMILES for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclopropanecarboxylate;hydrochloride is Cc1cccc([C@H](C)c2cn(COC(=O)C3CC3)cn2)c1C.Cl.
What is the InChIKey of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclopropanecarboxylate;hydrochloride?
The InChIKey is DRANAKKLZMNJFD-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H22N2O2.ClH/c1-12-5-4-6-16(13(12)2)14(3)17-9-20(10-19-17)11-22-18(21)15-7-8-15;/h4-6,9-10,14-15H,7-8,11H2,1-3H3;1H/t14-;/m0./s1.
What are the key properties of [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclopropanecarboxylate;hydrochloride?
[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclopropanecarboxylate;hydrochloride has a molecular weight of 334.85 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl cyclopropanecarboxylate;hydrochloride is sourced from PubChem (CID 171345385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).